ELF>Pq@@AUATUSH<H$D EDHDŽ$EHDŽ$*HDŽ$HDŽ$PDŽ$$*HHH$u HHuHH$H$=HDŽ$HDŽ$3HDŽ$HDŽ$PDŽ$$'HHH$u HHuH5THHDŽ$DŽ$@HDŽ$HDŽ$PDŽ$$HHHHDŽ$DŽ$BHDŽ$HDŽ$PDŽ$$0HHHHDŽ$DŽ$DHDŽ$HDŽ$P DŽ$$Hߺ#HߺHDHHDŽ$DŽ$FHDŽ$HDŽ$PDŽ$$HHHHDŽ$DŽ$HHDŽ$HDŽ$PDŽ$$HߺHHHDŽ$DŽ$JDŽ$$HHHDŽ$DŽ$LHDŽ$HDŽ$PDŽ$$HH HDŽ$HDŽ$NHDŽ$HDŽ$PDŽ$$HߺHHHDŽ$DŽ$RHDŽ$HDŽ$P DŽ$$ HHHHHHHDŽ$DŽ$THDŽ$HDŽ$P DŽ$$HHߺHHHDŽ$DŽ$_HDŽ$HDŽ$P DŽ$$ HHHHHDŽ$DŽ$`HDŽ$HDŽ$P DŽ$$ HHHHHDŽ$DŽ$aHDŽ$HDŽ$P DŽ$$ HHHHDŽ$ \fT f.HDŽ$eHDŽ$HDŽ$PDŽ$$0HHHDŽ$HDŽ$gHDŽ$HDŽ$PDŽ$$HߺHHHDŽ$DŽ$nHDŽ$HDŽ$PDŽ$$>HHHHDŽ$DŽ$pHDŽ$HDŽ$PDŽ$$Hߺ;HHDŽ$PHDŽ$HDŽ$PDŽ$$HߺH$HDŽ$sHDŽ$HDŽ$PDŽ$$ HHH HHߺHHHDŽ$DŽ$uDŽ$$HHHDŽ$DŽ$vHDŽ$HDŽ$PDŽ$$"HH_H[]A\A]fH$H$HHDŽ$DŽ$VHDŽ$HDŽ$P DŽ$$HߺHߺHfDH$H$HHDŽ$DŽ$ZHDŽ$HDŽ$PDŽ$$Hߺ HߺHߺHߺHHHHDŽ$DŽ$\HDŽ$HDŽ$PDŽ$$HߺHߺHߺHߺHHHHDŽ$DŽ$]HDŽ$HDŽ$PDŽ$$Hߺ H HDŽ$kHDŽ$HDŽ$P1DŽ$$0HIDmDHcHHDAIHADDLHMtLHߺHDHDŽ$-HDŽ$HDŽ$PDŽ$$#HHH$JHHu8H1[]A\A]@HDŽ$6HDŽ$HDŽ$PDŽ$$HHH$HHuHmH$HDŽ$DŽ$!HDŽ$HHDŽ$P DŽ$$Hߺ Hߺ HNHHDŽ$DŽ$#HDŽ$HDŽ$P DŽ$$Hߺ HߺHU1HSHHHHH|$0HD$8D$@YHD$xD$4DŽ$UD$0YEEH|$0H|$0HD$8D$@HD$xDŽ$D$0D$4H|$0/H|$0H|$0HD$8D$@HD$xDŽ$XD$0D$4H|$0HD$8VH|$0D$@HD$xDŽ$D$0D$4H|$0H|$0H|$0 fTf)$f.Mf( fTf(f.YH|$0HD$8D$@HD$xDŽ$ D$4D$0H|$0 H|$0H|$0HD$8D$@fDH|$0D$@HD$xDŽ$D$0D$4H|$0H|$0Y f)$fTf.3H|$0HD$8D$@HD$xDŽ$ D$0D$4H|$0 H|$0H|$0HD$8D$@H|$0HD$xDŽ$D$0D$4H|$0,H|$0H|$0HD$8D$@HD$xDŽ$UD$0D$4H|$0H|$0HD$8D$@HD$xDŽ$D$0D$4H|$02H|$0H|$0HD$8D$@HD$xDŽ$XD$0D$4H|$0HD$8 \fT$f.H|$0D$@HD$xDŽ$D$0D$4H|$05H|$0H|$0 H|$0H|$0H[]ËH|$0D$@HD$xDŽ$D$0D$4H|$01H|$0H[]ËH|$0L$HD$8D$@HD$xD$4DŽ$ D$0H|$0 H|$0HH|$0,H|$0L$EHD$8fT$f.vH|$0D$@HD$xDŽ$ D$0D$4H|$0 H|$0HH|$0+H|$0DH|$0L$HD$8D$@HD$xD$4DŽ$ D$0H|$0 H|$0HH|$0H|$0L$EHD$8fT$f.H|$0D$@HD$xDŽ$ D$0D$4H|$0 H|$0HH|$0H|$0DH|$0HD$8D$@HD$xDŽ$ D$0D$4H|$0 Ht$(H|$0YD$(H|$0H|$0HD$8D$@HD$xDŽ$ D$0D$4H|$0 Ht$(H|$0YD$(H|$0 f.zf.vf( H|$0HD$8D$@YHD$xDŽ$ D$4D$0 H|$0(H|$0fDH|$0D$@HD$xDŽ$D$0D$4H|$0!H|$0^DH|$0D$@HD$xDŽ$D$0D$4H|$0 H|$0"DUHSHHHHD$D$HD$HD$P]D$$HHHD$D$HD$HD$P$D$/HHCnE*HHD$D$HD$HD$Ph$D$HHHD$D$HD$HD$P $D$H>H>H>H:H?HE HHHHD$D$HD$HD$P$D$HH[]HHD$D$HD$HD$P$D$H4HDHHD$D$HD$HD$P$D$H6HfDHHD$D$HD$HD$P$D$4HHEyff.ATIUSHHDŽ$H$DŽ$HDŽ$HDŽ$PHDŽ$$Hߺ4HHHDŽ$DŽ$!HDŽ$HDŽ$P DŽ$$ HHHHHDŽ$DŽ$"HDŽ$HDŽ$P DŽ$$ HHHHHDŽ$DŽ$#HDŽ$HDŽ$P DŽ$$ HHHHHHDŽ$HDŽ$'HDŽ$HDŽ$PDŽ$$&HHH$H$H$HH}HHDŽ$DŽ$4HDŽ$HDŽ$P'DŽ$$ HA$HfW$HHHDŽ$DŽ$6HDŽ$HDŽ$PDŽ$$HߺFHH[]A\H$DŽ$HDŽ$HDŽ$PHDŽ$$Hߺ8HHHDŽ$DŽ$)HDŽ$HH$DŽ$P DŽ$$HHH fHDŽ$%HDŽ$HDŽ$P H$DŽ$$$HHHDHHDŽ$DŽ$-HDŽ$HDŽ$PDŽ$$Hߺ!HߺHߺHߺHHHHDŽ$DŽ$0HDŽ$HDŽ$PDŽ$$HߺHߺHߺHߺHHHHDŽ$DŽ$1HDŽ$HDŽ$PDŽ$$Hߺ!Hstdout_routines.f90(5x,a,a,/)calculation: xanes_dipolexanes_qyadrupole(5x,a,3(f10.6,1x),/)xepsilon [crystallographic coordinates]: xepsilon [cartesian coordinates]: xanes_quadrupolexkvec [crystallographic coordinates]: xkvec [cartesian coordinates]: (5x,a)xonly_plot: FALSE(8x,a,/)=> complete calculation: Lanczos + spectrum plot(5x,a,a20)filecore (core-wavefunction file): xonly_plot: TRUE(8x,a)=> only the spectrum plotmain plot parameters:cut_occ_states: TRUEcut_occ_states: FALSE(8x,a,a8)gamma_mode: constant(8x,a,f5.2)-> using xgamma [eV]: file(8x,a,a50)-> using gamma_file: variable(8x,a,f5.2,a1,f5.2,a)-> first, constant up to point (,) [eV]-> then, linear up to point (-> finally, constant up to xemax(8x,a,f6.2)xemin [eV]: xemax [eV]: (8x,a,i4)xnepoint: energy zero automatically set to the Fermi levelFermi level read in x_save_file(5x,3a)Fermi level determined from SCF save directory (.save)NB: For an insulator (SCF calculated with occupations="fixed") the Fermi level will be placed at the position of HOMO.(8x,a,f10.6,3a)xe0 [eV]: (energy zero read in input fileWARNING: variable ef_r is obsolete(/,5x, '-------------------------------------------------------------------------') Getting the Fermi energy (5x, '-------------------------------------------------------------------------', /)(5x,a,a)From SCF save directory (spin polarized work):(8x,a,f9.4,a)ehomo [eV]: (highest occupied level:max of up and down)elumo [eV]: (lowest occupied level:min of up and down)No LUMO values in SCF calculation(8x,a,f9.4)ef_up [eV]: ef_dw [eV]: -> ef set to the max of ef_up and ef_dw ef [eV]: (/,5x,a)-> ef (in eV) will be written in x_save_fileFrom SCF save directory: (highest occupied level) (lowest occupied level)No LUMO value in SCF calculation Energy zero of the spectrum -> ef will be used as energy zero of the spectrum(5x,a,/,7x,3a)-> ef will NOT be used as energy zero of the spectrum(because xe0 read in (/,5x, '-------------------------------------------------------------------------') Starting XANES calculation in the electric dipole approximation in the electric quadrupole approximation(5x, '-------------------------------------------------------------------------', /)(7(5x,a,/))Method of calculation based on the Lanczos recursion algorithm-------------------------------------------------------------- - STEP 1: Construction of a kpoint-dependent Lanczos basis, in which the Hamiltonian is tridiagonal (each 'iter' corresponds to the calculation of one more Lanczos vector) - STEP 2: Calculation of the cross-section as a continued fraction averaged over the k-points.(5x,"... Begin STEP 1 ...",/)the occupied states are elimintate from the spectrumthe occupied states are NOT eliminated from the spectrum(8x,a,f8.3)constant broadening parameter [eV]: energy-dependent broadening parameter:(8x,a,a30) -> using gamma_file: -> first, constant up to point ( -> then, linear up to point ( -> finally, constant up to xemax(8x,"Core level energy [eV]:",1x,g11.4) (from electron binding energy of neutral atoms in X-ray data booklet)MbP?1@6+@.A6?%+'_ 4 T c r   iD(Us)UsT Q**UsTvQ82*UsA*,UyTIZ*\UITyQ@R (tUs)UsT Q'*UsTvQ82*Us(Us)UsT QA2*4Us(LUs)wUsT Q02*Us(Us)UsT Q#)UsQ 2* Us(!Us)KUsT Q@2*cUs({Us)UsT QI2*Us(Us2*Us(Us)/UsT QE2*GUs(_Us)UsT QD2*Us(Us)UsT Q=)UsQ 2*UsA*9UwT Z*jU TwQ8R (Us)UsT QF*UsQ82*Us(Us)#UsT Q<*@UsQ82*XUs(pUs)UsT Q<*UsQ82*Us(Us)UsT Q:|*.UsQ42*FUs(^Us)UsT Q02*Us(Us)UsT QO2*Us(Us)>UsT Q>2*VUs(nUs)UsT Q;2*Us(Us)UsT QE2* Us(# Us)M UsT Q:*j UsQ8) UsT QF) UsT Q:) UsT Q12* Us( Us2*0 Us(H Us)s UsT Q"2* UsA* UwT Z* U TwQ4R ( Us) UsT QE)> UsQ 2*V UsA*v UyT Z* U TyQ8R ( Us) UsT Q * UsQ8)2 UsT Q1*O UsQ8)y UsT Q62* Us( Us) UsT QM* UsQ8) UsT Q1*7 UsQ8)a UsT Q62*y Us( Us) UsT Q 2* Us( Us)UsT Q0*0U *bU}6$ $ &1}6$ $ &0.(*U}T|QvX5Y )UsT|Q}*U|)UsT Q12*Us(.Us)YUsT Q#*|UsTvQ8 +(Us)UsT QO*UsTvQ82*Us(Us)HUsT Q=)rUsT Q<2*Us(Us)UsT Q=)UsT Q@ 2*Us $ $  D D                    D      f4o}+UsTv(U|2*U|(U|)U|T Q/2*/U|(HU|2*aU|(zU|)U|T QG)U|T QG2*U|(U|)-U|T Q<*KU|Q82*dU|(}U|)U|T QH2*U|(U|)U|T Q<*#U|Q82*<U|(UU|)U|T Q,2*U|(U|2*U|(U|)U|T Q22**U|(CU|2*\U|(uU|)U|T Q5)U|T QE)U|T Q:)"U|T Q12*;U|(TU|)U|T Q12*U|(U|)U|T Q<*U|TsQ8)-U|T Q,2*FU|(_U|)U|T Q<*U|TvQ8)U|T Q+2*U|( U|)7U|T Q<*[U|TsQ8)U|T QI2*U|(U|)U|T Q<*U|TvQ8)2U|T QH2*KU|(dU|)U|T Q<*U|T{Q82*U|(U|)U|T Q<*6U|T{Q82*OU|(hU|)U|T Q(2*U|(U|)U|T Q!2* U|($U|)PU|T Q 2*U| ef    $EQ 4DQ (Uw2*+Uw(CUw)nUwT Q/2*Uw(Uw2*Uw(Uw)UwT Q>)$UwT Q>)OUwT Q>)zUwT Q:)UwT Q?)UwT QE)UwT Q 2*Uw(+Uw2*CUw([Uw)UwT Q42*Uw(Uw)UwT Q62*Uw( Uw)< UwT Q4 2*Uw Da M(Tcr4$(!Us).!UsT Q42*F!Us(^!Us)!UsT Q<*!UsQ82*!Us(!Us)!UsT Q<*"UsQ82*4"Us(L"Us)v"UsT Q:|*"UsQ42*"UsA*"UwT Z*"U TwQ8R (#Us)>#UsT Q&2*V#UsA*v#UxT Z*#U TxQ4R A*#UvT Z*#U TvQ8R ($Us*3$UsTvQ82*K$Us(c$Us)$UsT QF2*$Us($Us)$UsT Q82*%Us(%Us)C%UsT QF)b%UsQ 2*z%Us(%Us)%UsT Q$*%UsQ82*%Us( &Us)5&UsT Q!*R&UsQ8)|&UsT Q1*&UsQ8)&UsT Q62*&Us(&Us)'UsT QN*:'UsQ8)d'UsT Q1*'UsQ8)'UsT Q62*'Us('Us)(UsT Q! 2*Us*(*(0(u)u)rec()0)8)@)HDPDT)X)`DhDl)pu)xid)xpos)DD))DD)pad)DD))D()DD)DD)) ) D )))  **(*D2**(*DA**(Z*)D) D|*D)D)**(*D D*D)!*** *D)D)D)" +*"}+#$#% B .?: ; n@B: ; :: ; 4: ; I1BB1 1 < 4: ; nI?< $ >  I!I/  : ; I4: ; nI?<.?: ;n@B: ;: ;I.?<I I  I8  I8  I8 I8 !I" /  .?I<!.?: ; nI<".?: ; n<#$.?: ; n<`u.s.0U0sU{s`t/v/0T0vT{vuvUvtsTs' u' #U#$u$'U= t= #|##T#$t$'|,'%8 stdout_routines.f90 vY;hY hhN!$hh?hg\z1 zzzz&\g\h`t#hB$>?hVf;;N!PuD!fB$Y"Jr0dY"k< r. svYNK#_Kh8= +CsVǃ  s_K_K8= Fs VAG&KeZ8&(G&KeZ8&m(Kx.`!`CUCz;!!!!!! 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